torch_sim.models.graphpes

An interface for using arbitrary GraphPESModels in torch_sim.

This module provides a TorchSim wrapper of the GraphPES models for computing energies, forces, and stresses of atomistic systems. It serves as a wrapper around the graph_pes library, integrating it with the torch_sim framework to enable seamless simulation of atomistic systems with machine learning potentials.

The GraphPESWrapper class adapts GraphPESModels to the ModelInterface protocol, allowing them to be used within the broader torch_sim simulation framework.

Notes

This implementation requires graph_pes to be installed and accessible. It supports various model configurations through model instances or model paths.

Functions

state_to_atomic_graph

Convert a SimState object into an AtomicGraph object.

Classes

GraphPESWrapper

Wrapper for GraphPESModel in TorchSim.